2-Phenylbenzimidazole

HCID 12855CAS 716-79-0

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Grundinformationen

Standard-SMILES: c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N
Summenformel: C13H10N2
Durchschnittliche Molmasse: 194,23 g/mol
Monoisotopische Masse: 194,08439832

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Phenylbenzimidazole
IUPAC: 2-phenyl-1H-benzimidazole
Lokaler Name: 2-Phenylbenzimidazol
Englischer Name: 2-Phenylbenzimidazole
Summenformel: C13H10N2
Molmasse: 194.23

Namen und Synonyme

2-Phenylbenzimidazole716-79-02-Phenyl-1H-benzimidazole2-phenyl-1H-benzo[d]imidazolePhenzidoleGainexPhenzidol1H-Benzimidazole, 2-phenyl-DTXSID5052460CB9ZJ140SBNSC-251956DTXCID2031033

Weitere Namen anzeigen

2PBG 570PhendidoleAKOS BB-7916

2-phenyl-1H-benzo(d)imidazoleRefChem:478138211-939-2Phenizidole2-PhenylbenzimdazoleBENZIMIDAZOLE, 2-PHENYL-2-Phenyl-1H-benzoimidazoleMFCD00005592

Datenbank-Bezeichner

CAS: 716-79-0、97542-80-8
PubChem CID: 12855
DTXSID: DTXSID5052460
ChEMBL: CHEMBL153535
UNII: CB9ZJ140SB
EC Number: 211-939-2
Nikkaji: J6.946I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 211

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

LogP3.3

Solubility21.9 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section142.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5052460]

Physikochemische Eigenschaften

Schmelzpunkt: 293 · 293-296 °C (lit.)
Siedepunkt: 320.68 °C · 320.68°C (rough estimate)
Dichte: 1.1579 · 1.1579 (rough estimate)
Brechungsindex: 1.5014 · 1.5014 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 5.23 · 5.23(at 25℃)
Farbe: Needles from water or plates from alc
Wasserlöslichkeit: Slightly soluble in water.
Merck: 14 · 14,7274
BRN: 7087 · 7087
InChI: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)
InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)NC2=CC=CC=C2N=1
CAS Datenbank: 716 · 716-79-0(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2-Phenylbenzimidazole (716-79-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.